Bis(acetato-κ²O,O′)diaqua­copper(II)

A new monomeric copper acetate complex, [Cu(C₂H₃O₂)₂(H₂O)₂], was obtained unexpectedly by the reaction of Cu₂(CO₃)₂(OH)₂·xH₂O, acetonitrile, ammonia and water under hydro­thermal conditions. The structure contains a dis­crete centrosymmetric diacetatodiaqua­copper(II) complex and the Cu^II atom is coordinated by four O atoms from two acetate anions and two water mol­ecules, giving a distorted octa­hedral geometry.

Key indicators

• Single-crystal X-ray study
• T = 292 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.031
• wR factor = 0.090
• Data-to-parameter ratio = 15.4

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cu1    -   O1      ..       9.92 su
PLAT355_ALERT_3_C Long    O-H Bond (0.82A)   O1     -   H1A    ...       1.01 Ang.

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   2 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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Computing details

Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2000); software used to prepare material for publication: SHELXTL.

Bis(acetato-κ²O,O')diaquacopper(II)

Crystal data

[Cu(C2H3O2)2(H2O)2]	F(000) = 222
Mr = 217.66	Dx = 1.803 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 1658 reflections
a = 5.4731 (7) Å	θ = 3.5–28.2°
b = 10.1990 (13) Å	µ = 2.71 mm^−1
c = 7.5187 (10) Å	T = 292 K
β = 107.230 (2)°	Block, blue
V = 400.86 (9) Å^3	0.30 × 0.20 × 0.16 mm
Z = 2

Data collection

Bruker SMART CCD area-detector diffractometer	907 independent reflections
Radiation source: fine-focus sealed tube	825 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.016
φ and ω scans	θmax = 27.5°, θmin = 3.5°
Absorption correction: multi-scan (SADABS; Bruker, 2000)	h = −7→7
Tmin = 0.482, Tmax = 0.648	k = −5→13
2290 measured reflections	l = −9→9

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.031	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.090	H atoms treated by a mixture of independent and constrained refinement
S = 1.15	w = 1/[σ^2(Fo^2) + (0.0509P)^2 + 0.2477P] where P = (Fo^2 + 2Fc^2)/3
907 reflections	(Δ/σ)max = 0.001
59 parameters	Δρmax = 0.70 e Å^−3
2 restraints	Δρmin = −0.78 e Å^−3

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Cu1	0.5000	0.0000	1.0000	0.02382 (18)
O1	0.5924 (5)	−0.01398 (19)	0.7654 (4)	0.0402 (5)
O2	0.8333 (3)	0.09289 (16)	1.1111 (2)	0.0295 (4)
C1	0.7940 (4)	0.2149 (2)	1.0758 (3)	0.0258 (5)
C2	1.0239 (5)	0.3040 (3)	1.1285 (4)	0.0386 (6)
H2A	0.9757	0.3896	1.0768	0.058*
H2B	1.1546	0.2689	1.0807	0.058*
H2C	1.0879	0.3103	1.2617	0.058*
O3	0.5778 (4)	0.25961 (19)	1.0004 (3)	0.0402 (5)
H1A	0.489 (7)	−0.088 (3)	0.691 (5)	0.060*
H1B	0.779 (7)	−0.029 (4)	0.793 (6)	0.060*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.0206 (3)	0.0198 (3)	0.0295 (3)	−0.00208 (12)	0.00493 (18)	−0.00134 (13)
O1	0.0382 (12)	0.0383 (11)	0.0438 (12)	−0.0050 (8)	0.0119 (10)	−0.0055 (8)
O2	0.0235 (8)	0.0222 (8)	0.0399 (9)	−0.0014 (6)	0.0049 (7)	−0.0016 (7)
C1	0.0246 (11)	0.0251 (11)	0.0284 (11)	−0.0019 (9)	0.0088 (9)	−0.0016 (9)
C2	0.0313 (13)	0.0280 (12)	0.0552 (16)	−0.0071 (10)	0.0107 (12)	−0.0050 (11)
O3	0.0264 (9)	0.0345 (10)	0.0538 (12)	0.0025 (8)	0.0028 (8)	0.0093 (8)

Geometric parameters (Å, º)

Cu1—O1	1.978 (3)	O1—H1B	0.99 (4)
Cu1—O1^i	1.978 (3)	O2—C1	1.278 (3)
Cu1—O2	2.0051 (17)	C1—O3	1.237 (3)
Cu1—O2^i	2.0051 (17)	C1—C2	1.507 (3)
Cu1—O3	2.682 (2)	C2—H2A	0.9600
Cu1—O3^i	2.682 (2)	C2—H2B	0.9600
O1—H1A	1.01 (3)	C2—H2C	0.9600
O1—Cu1—O1^i	180.000 (1)	H1A—O1—H1B	112 (3)
O1—Cu1—O2	87.95 (9)	C1—O2—Cu1	107.28 (14)
O1^i—Cu1—O2	92.05 (9)	O3—C1—O2	122.2 (2)
O1—Cu1—O2^i	92.05 (9)	O3—C1—C2	120.6 (2)
O1^i—Cu1—O2^i	87.95 (9)	O2—C1—C2	117.1 (2)
O2—Cu1—O2^i	180.0	C1—C2—H2A	109.5
O1—Cu1—O3	89.41 (7)	C1—C2—H2B	109.5
O1—Cu1—O3^i	90.59 (7)	H2A—C2—H2B	109.5
O2—Cu1—O3	53.73 (7)	C1—C2—H2C	109.5
O2—Cu1—O3^i	126.27 (7)	H2A—C2—H2C	109.5
Cu1—O1—H1A	108 (2)	H2B—C2—H2C	109.5
Cu1—O1—H1B	110 (3)
O1—Cu1—O2—C1	88.03 (16)	Cu1—O2—C1—O3	5.6 (3)
O1^i—Cu1—O2—C1	−91.97 (16)	Cu1—O2—C1—C2	−173.86 (18)

Symmetry code: (i) −x+1, −y, −z+2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1A···O3^ii	1.01 (3)	2.08 (3)	3.015 (3)	154 (3)
O1—H1B···O2^iii	0.99 (4)	2.13 (4)	3.108 (3)	168 (3)

Symmetry codes: (ii) −x+1, y−1/2, −z+3/2; (iii) −x+2, −y, −z+2.